[2-(2-acetylanilino)-2-oxoethyl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate

C21H20N2O6 — CID 8630296

IUPAC[2-(2-acetylanilino)-2-oxoethyl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate
SMILESCC(=O)c1ccccc1NC(=O)COC(=O)CN1C(=O)CCOc2ccccc21
InChIInChI=1S/C21H20N2O6/c1-14(24)15-6-2-3-7-16(15)22-19(25)13-29-21(27)12-23-17-8-4-5-9-18(17)28-11-10-20(23)26/h2-9H,10-13H2,1H3,(H,22,25)
InChIKeyRJNZSBXBMHRFGM-UHFFFAOYSA-N
MW396.40 g/mol
LogP2.19
Rot. Bonds6

About [2-(2-acetylanilino)-2-oxoethyl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate

[2-(2-acetylanilino)-2-oxoethyl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate (PubChem CID 8630296) has the molecular formula C21H20N2O6 and a molecular weight of 396.40 g/mol. Its IUPAC name is [2-(2-acetylanilino)-2-oxoethyl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate.

Molecular Properties

Compound Name[2-(2-acetylanilino)-2-oxoethyl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate
PubChem CID8630296
Molecular FormulaC21H20N2O6
Molecular Weight396.40 g/mol
Exact Mass396.13
IUPAC Name[2-(2-acetylanilino)-2-oxoethyl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate
SMILESCC(=O)c1ccccc1NC(=O)COC(=O)CN1C(=O)CCOc2ccccc21
InChIInChI=1S/C21H20N2O6/c1-14(24)15-6-2-3-7-16(15)22-19(25)13-29-21(27)12-23-17-8-4-5-9-18(17)28-11-10-20(23)26/h2-9H,10-13H2,1H3,(H,22,25)
InChIKeyRJNZSBXBMHRFGM-UHFFFAOYSA-N
XLogP2.19
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate
CID 8630146
[2-(2-methoxyanilino)-2-oxoethyl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate
CID 8630130
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate
CID 8630114
[2-(naphthalen-1-ylamino)-2-oxoethyl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate
CID 8630079
[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate
CID 8630140
[2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate
CID 8630310
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate
CID 8630058
[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate
CID 8630368
N-(2-chlorophenyl)-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide
CID 9032039
[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate
CID 8630344
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate
CID 8630006
[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate
CID 8630636

Frequently Asked Questions

What is the IUPAC name of [2-(2-acetylanilino)-2-oxoethyl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate?
The IUPAC name of [2-(2-acetylanilino)-2-oxoethyl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate (CID 8630296) is [2-(2-acetylanilino)-2-oxoethyl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate.
What is the SMILES notation for [2-(2-acetylanilino)-2-oxoethyl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate?
The canonical SMILES for [2-(2-acetylanilino)-2-oxoethyl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate is CC(=O)c1ccccc1NC(=O)COC(=O)CN1C(=O)CCOc2ccccc21.
What is the InChIKey of [2-(2-acetylanilino)-2-oxoethyl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate?
The InChIKey is RJNZSBXBMHRFGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O6/c1-14(24)15-6-2-3-7-16(15)22-19(25)13-29-21(27)12-23-17-8-4-5-9-18(17)28-11-10-20(23)26/h2-9H,10-13H2,1H3,(H,22,25).
What are the key properties of [2-(2-acetylanilino)-2-oxoethyl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate?
[2-(2-acetylanilino)-2-oxoethyl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate has a molecular weight of 396.40 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-acetylanilino)-2-oxoethyl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate is sourced from PubChem (CID 8630296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).